4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid

C7H6BrF2NO3 — CID 164646531

IUPAC4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid
SMILESO=C(O)c1cc(Br)c(NCC(F)F)o1
InChIInChI=1S/C7H6BrF2NO3/c8-3-1-4(7(12)13)14-6(3)11-2-5(9)10/h1,5,11H,2H2,(H,12,13)
InChIKeyZCDIWXFLFWCXTE-UHFFFAOYSA-N
MW270.03 g/mol
LogP2.42
Rot. Bonds4

About 4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid

4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid (PubChem CID 164646531) has the molecular formula C7H6BrF2NO3 and a molecular weight of 270.03 g/mol. Its IUPAC name is 4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid
PubChem CID164646531
Molecular FormulaC7H6BrF2NO3
Molecular Weight270.03 g/mol
Exact Mass268.95
IUPAC Name4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid
SMILESO=C(O)c1cc(Br)c(NCC(F)F)o1
InChIInChI=1S/C7H6BrF2NO3/c8-3-1-4(7(12)13)14-6(3)11-2-5(9)10/h1,5,11H,2H2,(H,12,13)
InChIKeyZCDIWXFLFWCXTE-UHFFFAOYSA-N
XLogP2.42
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.03
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid?
The IUPAC name of 4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid (CID 164646531) is 4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid is O=C(O)c1cc(Br)c(NCC(F)F)o1.
What is the InChIKey of 4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid?
The InChIKey is ZCDIWXFLFWCXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NO3/c8-3-1-4(7(12)13)14-6(3)11-2-5(9)10/h1,5,11H,2H2,(H,12,13).
What are the key properties of 4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid?
4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid has a molecular weight of 270.03 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,2-difluoroethylamino)furan-2-carboxylic acid is sourced from PubChem (CID 164646531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).